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BDBM50398726 CHEMBL2179248::US9409858, 5a::US9751832, Compound 5a

SMILES: COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO

InChI Key: InChIKey=RGZUDRIVUNALGI-UHFFFAOYSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50398726   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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US Patent
n/an/a 2.55E+3n/an/an/an/a8.0n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent


Assay Description
HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a bacu...


US Patent US9409858 (2016)


BindingDB Entry DOI: 10.7270/Q21V5CWN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 458n/an/an/an/a8.0n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent


Assay Description
HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a bacu...


US Patent US9409858 (2016)


BindingDB Entry DOI: 10.7270/Q21V5CWN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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PC cid
PC sid
UniChem
US Patent
n/an/a 458n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


BindingDB Entry DOI: 10.7270/Q23T9KBR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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Article
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n/an/a 2.55E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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PC sid
UniChem
US Patent
n/an/a 2.55E+3n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


BindingDB Entry DOI: 10.7270/Q23T9KBR
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
PDB
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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 458n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair